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	hartrees
Energy at 0K	-226.220639
Energy at 298.15K	-226.226526
HF Energy	-226.220639
Nuclear repulsion energy	160.313392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3116	11.90
2	A'	3211	3090	9.24
3	A'	3048	2934	2.09
4	A'	1645	1583	47.26
5	A'	1543	1486	11.66
6	A'	1413	1360	20.82
7	A'	1328	1278	24.53
8	A'	1308	1259	6.29
9	A'	1263	1215	6.56
10	A'	1035	996	61.49
11	A'	997	959	12.04
12	A'	942	906	3.11
13	A'	872	839	1.60
14	A'	869	837	10.81
15	A"	3084	2969	0.96
16	A"	1158	1114	0.33
17	A"	1001	964	17.83
18	A"	957	921	1.35
19	A"	746	718	6.93
20	A"	559	538	20.97
21	A"	360	346	6.95

Atom	x (Å)	y (Å)	z (Å)
N1	-1.202	0.357	0.000
C2	0.000	1.140	0.000
N3	1.117	0.506	0.000
C4	0.738	-0.903	0.000
C5	-0.770	-0.858	0.000
H6	-0.079	2.222	0.000
H7	1.148	-1.411	0.882
H8	1.148	-1.411	-0.882
H9	-1.435	-1.718	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4343	2.3242	2.3135	1.2897	2.1772	3.0701	3.0701	2.0882
C2	1.4343		1.2848	2.1718	2.1410	1.0853	2.9330	2.9330	3.1979
N3	2.3242	1.2848		1.4585	2.3284	2.0922	2.1103	2.1103	3.3854
C4	2.3135	2.1718	1.4585		1.5089	3.2299	1.0974	1.0974	2.3215
C5	1.2897	2.1410	2.3284	1.5089		3.1568	2.1819	2.1819	1.0874
H6	2.1772	1.0853	2.0922	3.2299	3.1568		3.9348	3.9348	4.1672
H7	3.0701	2.9330	2.1103	1.0974	2.1819	3.9348		1.7644	2.7465
H8	3.0701	2.9330	2.1103	1.0974	2.1819	3.9348	1.7644		2.7465
H9	2.0882	3.1979	3.3854	2.3215	1.0874	4.1672	2.7465	2.7465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.359	N1	C2	H6	118.911
N1	C5	C4	111.275	N1	C5	H9	122.692
C2	N1	C5	103.492	C2	N3	C4	104.508
N3	C2	H6	123.731	N3	C4	C5	103.367
N3	C4	H7	110.517	N3	C4	H8	110.517
C4	C5	H9	126.033	C5	C4	H7	112.732
C5	C4	H8	112.732	H7	C4	H8	107.015

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)

using model chemistry: TPSSh/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	N	-0.181
2	C	-0.026
3	N	-0.201
4	C	-0.282
5	C	-0.031
6	H	0.161
7	H	0.197
8	H	0.197
9	H	0.166

	x	y	z	Total
	0.037	-2.227	0.000	2.227
CHELPG
AIM
ESP

	x	y	z
x	7.492	-0.347	0.000
y	-0.347	8.019	0.000
z	0.000	0.000	4.586

<r²>	82.064
(<r²>)^1/2	9.059

All results from a given calculation for C3H4N2 (4H-Imidazole)

using model chemistry: TPSSh/6-31+G**

States and conformations

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)